[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate

C22H21FN2O3S — CID 8944944

IUPAC[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
SMILESCc1nn(-c2ccccc2)c(C)c1SCC(=O)O[C@@H](C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H21FN2O3S/c1-14-22(15(2)25(24-14)19-7-5-4-6-8-19)29-13-20(26)28-16(3)21(27)17-9-11-18(23)12-10-17/h4-12,16H,13H2,1-3H3/t16-/m0/s1
InChIKeyAOUNDRRMFMMPSN-INIZCTEOSA-N
MW412.49 g/mol
LogP4.53
Rot. Bonds7

About [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate (PubChem CID 8944944) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
PubChem CID8944944
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
SMILESCc1nn(-c2ccccc2)c(C)c1SCC(=O)O[C@@H](C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H21FN2O3S/c1-14-22(15(2)25(24-14)19-7-5-4-6-8-19)29-13-20(26)28-16(3)21(27)17-9-11-18(23)12-10-17/h4-12,16H,13H2,1-3H3/t16-/m0/s1
InChIKeyAOUNDRRMFMMPSN-INIZCTEOSA-N
XLogP4.53
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate?
The IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate (CID 8944944) is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate.
What is the SMILES notation for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate?
The canonical SMILES for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate is Cc1nn(-c2ccccc2)c(C)c1SCC(=O)O[C@@H](C)C(=O)c1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate?
The InChIKey is AOUNDRRMFMMPSN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-14-22(15(2)25(24-14)19-7-5-4-6-8-19)29-13-20(26)28-16(3)21(27)17-9-11-18(23)12-10-17/h4-12,16H,13H2,1-3H3/t16-/m0/s1.
What are the key properties of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate?
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate has a molecular weight of 412.49 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate is sourced from PubChem (CID 8944944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).